Software to build 3D structure based on homology?

MODELLER
PROTEIN MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS
MODELLER 12, December 31, 1994
Copyright(c) 1989-1994 Andrej Sali
All Rights Reserved
Written by Andrej Sali
Birkbeck College, University of London, London, UK
Imperial Cancer Research Fund, London, UK
Harvard University, Cambridge, USA
Andrej Sali, Box 270, The Rockefeller University, 1230 York Avenue,
New York, NY 10021, USA. Tel: (212) 327 7550. Fax: (212) 327 7540.
E-mail: sali at rockvax.rockefeller.edu.
** DESCRIPTION:
MODELLER is most frequently used for homology or comparative modeling
of protein three-dimensional structure: the user provides an alignment
of a sequence to be modeled with known related structures and MODELLER
will automatically calculate a full-atom model. More generally, MODELLER
models protein 3D structure by satisfaction of spatial restraints
(A. Sali & T.L. Blundell. J.Mol.Biol. 234, 779-815, 1993). In principle,
the restraints can be derived from a number of different sources. These
include homologous structures (comparative modeling), NMR experiments
(NMR refinement), rules of secondary structure packing (combinatorial
modeling), cross-linking experiments, fluorescence spectroscopy, image
reconstruction in electron microscopy, site-directed mutagenesis,
intuition, residue-residue and atom-atom potentials of mean force, etc.
The output of MODELLER is a 3D structure of a protein that satisfies
these restraints as well as possible. The optimization is carried out
by the variable target function procedure employing methods of conjugate
gradients and molecular dynamics with simulated annealing. MODELLER
can also do several other tasks, including multiple comparison of protein
sequences and/or structures, clustering, and searching of sequence
databases. The program is described in a 120-page manual. MODELLER is
written in Fortran and is meant to run on a UNIX system.
** DISTRIBUTION:
MODELLER is available free of charge to academic non-profit institutions.
First, please use the anonymous ftp account on guitar.rockefeller.edu
(IP 129.85.13.198) or http://guitar.rockefeller.edu to copy at least
the following files from the pub/modeller directory to your computer:
the license form (PostScript file academic-license.ps), the encrypted
distribution file that contains the data files necessary to run MODELLER
(modeller12-data.tar.Z.cr), and an executable for each machine type
and memory size that you need (described in file INSTALLATION). Next,
print, sign, and mail or fax the license form to Andrej Sali. You will
then receive the encryption key (MODELLER_KEY) with which you will be
able to unpack the encrypted distribution file. See file INSTALLATION
for installation instructions.
An interface to MODELER is available as part of QUANTA, an interactive
molecular modeling program with many tools for protein modeling and
structural analysis. QUANTA also includes interfaces to CHARMm for
molecular dynamics simulations and X-PLOR for NMR and X-ray structure
determination. QUANTA provides a useful graphical interface to MODELLER
that facilitates preparation of input files for MODELLER as well as analysis
of the results produced by MODELLER; in particular, the preparation of
an alignment and evaluation of the models are made much easier by
QUANTA/MODELLER combination. If you are interested in QUANTA, please
contact Ms. Jo Ellen Collins at Molecular Simulations Inc, 16 New England
Executive Park, Burlington, MA 01803-5297, tel: (617) 229 9800,
fax: (617) 229 9899, email: jcollins at msi.com.
** CONTENTS:
src\ sources or executables for MODELLER;
modlib\ libraries and data files for the programs;
scripts\ script files used to compile and use MODELLER;
doc\ MODELLER documentation;
Makefile Makefile for compiling/installing MODELLER modules;
modeller12.README this file;
INSTALLATION how to install MODELLER;
Install compilation and installation script relying on Makefile;
tests\ tests and examples;
--
Andrej Sali
The Rockefeller University, Box 270
1230 York Avenue, New York, NY 10021-6399
voice (212) 327 7550; fax (212) 327 7540
e-mail sali at rockvax.rockefeller.edu